1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate

C24H44O4 — CID 91742530

IUPAC1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-11-14-17-20-27-23(25)18-15-12-9-10-13-16-19-24(26)28-21-22(2)3/h8,11,22H,4-7,9-10,12-21H2,1-3H3/b11-8+
InChIKeyYHYDWKNQIAWQAD-DHZHZOJOSA-N
MW396.61 g/mol
LogP6.77
Rot. Bonds19

About 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate

1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate (PubChem CID 91742530) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
PubChem CID91742530
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-11-14-17-20-27-23(25)18-15-12-9-10-13-16-19-24(26)28-21-22(2)3/h8,11,22H,4-7,9-10,12-21H2,1-3H3/b11-8+
InChIKeyYHYDWKNQIAWQAD-DHZHZOJOSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
dodecyl (Z)-triacont-12-enoate
CID 170849367
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
tetracosyl (Z)-icos-11-enoate
CID 72710761

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate (CID 91742530) is 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate is CCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate?
The InChIKey is YHYDWKNQIAWQAD-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-11-14-17-20-27-23(25)18-15-12-9-10-13-16-19-24(26)28-21-22(2)3/h8,11,22H,4-7,9-10,12-21H2,1-3H3/b11-8+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate?
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.77, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91742530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).